CID 54689269

N-[3-[[(2s)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-6-oxo-3h-pyran-5-yl]-propyl-amino]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

Structural Information

Molecular Formula
C31H34F3N3O6S
SMILES
CCCN(C1=CC=CC(=C1)NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)C3=C(C[C@@](OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C31H34F3N3O6S/c1-4-16-37(24-7-5-6-23(17-24)36-44(41,42)27-13-10-22(19-35-27)31(32,33)34)28-26(39)18-30(20(2)3,43-29(28)40)15-14-21-8-11-25(38)12-9-21/h5-13,17,19-20,36,38-39H,4,14-16,18H2,1-3H3/t30-/m0/s1
InChIKey
BJWZNVIZZOJEHX-PMERELPUSA-N
Compound name
N-[3-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]-propylamino]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.21204 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.21932 246.7
[M+Na]+ 656.20126 249.6
[M-H]- 632.20476 252.1
[M+NH4]+ 651.24586 245.3
[M+K]+ 672.17520 246.1
[M+H-H2O]+ 616.20930 232.9
[M+HCOO]- 678.21024 251.5
[M+CH3COO]- 692.22589 266.5
[M+Na-2H]- 654.18671 246.8
[M]+ 633.21149 247.2
[M]- 633.21259 247.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.